From d1c29af2001ce3399324f58730408f10a2154723 Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 11 Sep 2024 21:58:25 +0200 Subject: [PATCH] fix bug in SRG in U branch --- src/GW/UG0W0.f90 | 4 ++-- src/GW/UGW_self_energy.f90 | 2 +- src/GW/UGW_self_energy_diag.f90 | 2 +- src/GW/evUGW.f90 | 4 ++-- src/GW/qsUGW.f90 | 4 ++-- src/QuAcK/UQuAcK.f90 | 8 ++++---- 6 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/GW/UG0W0.f90 b/src/GW/UG0W0.f90 index 41af48a..d73c745 100644 --- a/src/GW/UG0W0.f90 +++ b/src/GW/UG0W0.f90 @@ -133,9 +133,9 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD !------------------------------------------------! if(doSRG) then - call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM) + call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,EcGM,SigC,Z) else - call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM) + call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,EcGM,SigC,Z) end if !-----------------------------------! diff --git a/src/GW/UGW_self_energy.f90 b/src/GW/UGW_self_energy.f90 index cc02b14..0ca9502 100644 --- a/src/GW/UGW_self_energy.f90 +++ b/src/GW/UGW_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,Sig,Z,EcGM) +subroutine UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,EcGM,Sig,Z) ! Compute diagonal of the correlation part of the self-energy diff --git a/src/GW/UGW_self_energy_diag.f90 b/src/GW/UGW_self_energy_diag.f90 index a895878..dfcf39b 100644 --- a/src/GW/UGW_self_energy_diag.f90 +++ b/src/GW/UGW_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,Sig,Z,EcGM) +subroutine UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,EcGM,Sig,Z) ! Compute diagonal of the correlation part of the self-energy diff --git a/src/GW/evUGW.f90 b/src/GW/evUGW.f90 index 2f7df25..e1a2269 100644 --- a/src/GW/evUGW.f90 +++ b/src/GW/evUGW.f90 @@ -153,9 +153,9 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE !------------------------------------------------! if(doSRG) then - call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM) + call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z) else - call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM) + call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z) end if diff --git a/src/GW/qsUGW.f90 b/src/GW/qsUGW.f90 index 4fff640..9123e26 100644 --- a/src/GW/qsUGW.f90 +++ b/src/GW/qsUGW.f90 @@ -223,9 +223,9 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop !------------------------------------------------! if(doSRG) then - call UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM) + call UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z) else - call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM) + call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z) end if diff --git a/src/QuAcK/UQuAcK.f90 b/src/QuAcK/UQuAcK.f90 index ac28f6b..f813a72 100644 --- a/src/QuAcK/UQuAcK.f90 +++ b/src/QuAcK/UQuAcK.f90 @@ -1,6 +1,6 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & - doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, & + doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & @@ -23,7 +23,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3 - logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW + logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh @@ -317,12 +317,12 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do ! GW module ! !-----------! - doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW + doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW if(doGW) then call wall_time(start_GW) - call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, & + call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF_GW,thresh_GW,max_diis_GW, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, & ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)